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Theoretical insights into electronic structures and spectroscopic properties of [Pt2[(pop).sub.4)].sup.4-], [Pt2[(pcp).sub 4].sup.4-], and related derivatives (pop = P2O5[H2.sup.2-] and pcp =P2O4C[H4.sup.2-])
- Source :
- Inorganic Chemistry. Oct 16, 2006, Vol. 45 Issue 21, 8729-8735
- Publication Year :
- 2006
-
Abstract
- The structures of [Pt2[(pop).sub.4)].sup.4-], [Pt2[(pcp).sub 4].sup.4-],and related species [Pt2[(pop).sub.4)X2].sup.4-] and [Pt2[(pop).sub.4)].sup.2-] in the ground states (pop = P2O5[H2.sup.2-] and pcp =P2O4C[H4.sup.2-]), and X = I, Br, and CL) were optimized employing the second-order Moller-Plesset perturbation method. The calculated aqueous absorption spectra at the time-dependent density functional theory (TD-DFT) level are found to agree with experimental observations.
Details
- Language :
- English
- ISSN :
- 00201669
- Volume :
- 45
- Issue :
- 21
- Database :
- Gale General OneFile
- Journal :
- Inorganic Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- edsgcl.155059983